Methodological and Conceptual Development and Design of Functional Materials

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The dream of theoretical chemistry is highly accurate predictions of condensed-phase phenomena from first principles. Current theoretical methods either cannot consistently treat chemical reactions at a high level of accuracy, or are limited by system size or the time scale of the process. Based on some of our recent research advancement, we will further develop the theory in the methodological and conceptual fronts, including internal structures of elementary particles, efficient partial charge analyses, effective bond-strength indicators, more robust convergence acceleration schemes for self-consistent field calculations, general accurate method of estimating the enthalpies of formation for large complex molecules, and more efficient Born-Oppenheimer ab initio molecular dynamics. In the same grant period, we will also engage in the applied side of computational chemistry involving research projects on zeolite-based drug delivery systems, super-high-energy-density molecules, nanosized catalytic systems, and chemical bonding under extreme conditions. In the end, the theoretical techniques will be matured to offer the scientific community a reliable vehicle to provide qualitatively and quantitatively microscopic understanding of basic mechanisms in complex systems, and to gain insights into aspects of nature that cannot be easily probed by experimental means.